
       ╔════════════════════════════════════════════╗
       ║            ___ ___ ___ ___ _____           ║
       ║           / __| _ \ __/ __|_   _|          ║
       ║          | (__|   / _|\__ \ | |            ║
       ║           \___|_|_\___|___/ |_|            ║
       ║                                            ║
       ║  Conformer-Rotamer Ensemble Sampling Tool  ║
       ║          based on the xTB methods          ║
       ║                                            ║
       ╚════════════════════════════════════════════╝
       Version 3.0.2, Sun, 25 August 20:02:44, 08/25/2024
       commit (af7eb99) compiled by 'usr@fv-az732-492'

   Cite work conducted with this code as

   • P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192.
   • S.Grimme, JCTC, 2019, 15, 2847-2862.
   • P.Pracht, S.Grimme, C.Bannwarth, F.Bohle, S.Ehlert,
     G.Feldmann, J.Gorges, M.Müller, T.Neudecker, C.Plett,
     S.Spicher, P.Steinbach, P.Wesołowski, F.Zeller,
     J. Chem. Phys., 2024, 160, 114110.

   for works involving QCG cite

   • S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme,
     JCTC, 2022, 18 (5), 3174-3189.
   • C.Plett, S. Grimme,
     Angew. Chem. Int. Ed. 2023, 62, e202214477.

   for works involving MECP screening cite

   • P.Pracht, C.Bannwarth, JCTC, 2022, 18 (10), 6370-6385.

   Original code
     P.Pracht, S.Grimme, Universität Bonn, MCTC
   with help from (alphabetical order):
     C.Bannwarth, F.Bohle, S.Ehlert, G.Feldmann, J.Gorges,
     S.Grimme, C.Plett, P.Pracht, S.Spicher, P.Steinbach,
     P.Wesolowski, F.Zeller

   Online documentation is available at
   https://crest-lab.github.io/crest-docs/

   This program is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
   GNU Lesser General Public License (LGPL) for more details.

 Command line input:
 $ /home/user/.local/bin/crest input.toml

 reading input.toml
********************************************************************************
* INPUT FILE input.toml content (without comments):
********************************************************************************
* threads = 1
* input = "structure.xyz"
* runtype = "numhess"
* [calculation]
* [[calculation.level]]
* method = "gfn2"
* charge = 0
* uhf = 0
********************************************************************************

                        _                   
  _ __  _   _ _ __ ___ | |__   ___  ___ ___ 
 | '_ \| | | | '_ ` _ \| '_ \ / _ \/ __/ __|
 | | | | |_| | | | | | | | | |  __/\__ \__ \
 |_| |_|\__,_|_| |_| |_|_| |_|\___||___/___/


 Input structure:
  3

 O         -0.0494437539       -0.0366239063        0.0258765514
 H          0.2278451044        0.8560980478        0.2798816125
 H          0.5569933294       -0.2747536511       -0.6906293916

 ----------------
 Calculation info
 ----------------
> User-defined calculation level:
 : xTB calculation via tblite lib
 : GFN2-xTB level
 :   Molecular charge    : 0
 :   Fermi temperature   : 300.00000
 :   Accuracy            : 1.00000
 :   max SCC cycles      : 500

::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
 Initial singlpoint calculation ...
 -------------------------------------
 Energy =        -5.070218277097775 Eh
 -------------------------------------
::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::

 Calculating numerical Hessian ... done.

 Will be written to file "numhess1" ... done.

 ------------------------------------------------
 Thermo contributions for [[calculation.level]] 1
 ------------------------------------------------
 Mol. weight /amu  :           18.02
 Rot. const. /MHz  :       279085.40      430559.18      793290.97
 Rot. const. /cm-1 :            9.31          14.36          26.46
 Symmetry:    c2v

          ...................................................
          :                      SETUP                      :
          :.................................................:
          :  # frequencies                           3      :
          :  # imaginary freq.                       0      :
          :  linear?                                 F      :
          :  symmetry                              c2v      :
          :  rotational number                       2      :
          :  scaling factor                  1.0000000      :
          :  rotor cutoff                   25.0000000 cm⁻¹ :
          :  imag. cutoff                  -50.0000000 cm⁻¹ :
          :.................................................:

 Frequencies up to 300.00 cm⁻¹ treated with the modified RRHO approximation:

    mode    ω/cm⁻¹     T·S(HO)/kcal·mol⁻¹    T·S(FR)/kcal·mol⁻¹   T·S(vib)
   ------------------------------------------------------------------------
   ------------------------------------------------------------------------

   temp. (K)  partition function   enthalpy   heat capacity  entropy
                                   cal/mol     cal/K/mol   cal/K/mol   J/K/mol
 298.15  VIB   1.00                    2.132      0.055      0.008
         ROT   44.4                  888.752      2.981     10.521
         INT   44.5                  890.884      3.036     10.529
         TR   0.740E+26             1481.254      4.968     34.593
         TOT                        2372.1378     8.0039    45.1226   188.7929

       T/K    H(0)-H(T)+PV         H(T)/Eh          T*S/Eh         G(T)/Eh
   ------------------------------------------------------------------------
    278.15    0.352545E-02    0.232011E-01    0.197551E-01    0.344599E-02
    288.15    0.365277E-02    0.233284E-01    0.205949E-01    0.273353E-02
    298.15    0.378024E-02    0.234559E-01    0.214392E-01    0.201666E-02 (used)
    308.15    0.390788E-02    0.235835E-01    0.222880E-01    0.129551E-02
    318.15    0.403570E-02    0.237113E-01    0.231411E-01    0.570211E-03
    328.15    0.416373E-02    0.238393E-01    0.239984E-01   -0.159104E-03
    338.15    0.429197E-02    0.239676E-01    0.248599E-01   -0.892325E-03
    348.15    0.442046E-02    0.240961E-01    0.257254E-01   -0.162934E-02
    358.15    0.454920E-02    0.242248E-01    0.265949E-01   -0.237005E-02
    368.15    0.467822E-02    0.243538E-01    0.274682E-01   -0.311436E-02
    378.15    0.480752E-02    0.244831E-01    0.283453E-01   -0.386217E-02
   ------------------------------------------------------------------------

          ::::::::::::::::::::::::::::::::::::::::::::::::::
          ::       THERMODYNAMICS at      298.15 K        ::
          ::::::::::::::::::::::::::::::::::::::::::::::::::
          :: TOTAL FREE ENERGY         -5.068201618542 Eh ::
          ::----------------------------------------------::
          :: total energy              -5.070218277098 Eh ::
          :: ZPVE                       0.019675613331 Eh ::
          :: G(RRHO) w/o ZPVE          -0.017658954775 Eh ::
          :: G(RRHO) total              0.002016658556 Eh ::
          ::::::::::::::::::::::::::::::::::::::::::::::::::

 -----------------
 Wall Time Summary
 -----------------
 CREST runtime (total)               0 d,  0 h,  0 min,  0.016 sec
 ------------------------------------------------------------------
 Numerical Hessian          ...        0 min,  0.004 sec ( 22.026%)
 I/O and setup              ...        0 min,  0.012 sec ( 77.974%)
 ------------------------------------------------------------------
 * wall-time:     0 d,  0 h,  0 min,  0.016 sec
 *  cpu-time:     0 d,  0 h,  0 min,  0.005 sec
 * ratio c/w:     0.294 speedup
 ------------------------------------------------------------------
 * Total number of energy+grad calls: 20

 CREST terminated normally.
